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★★★★★

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USD 40 /hr

★★★★★

☆☆☆☆☆

Hire Ayush D.

India

USD 40 /hr

Molecular Docking, Virtual Screening & MD Simulations | Structure-Based Drug Design

Profile Summary

I help drug-discovery and biotech teams find and validate small-molecule candidates with computational modeling — taking a project from a large compound library down to a short list of leads backed by molecular dynamics and binding free-energy evidence, not just docking scores. I am a biotechnology graduate (B.Tech) and first author of a peer-reviewed structure-based drug-design study (Dewangan et al., 2026, In Silico Research in Biomedicine, on internalin H inhibitors in Listeria monocytogenes). I have run the full computational drug-discovery pipeline end to end. My most recent project was a complete antagonist-discovery campaign on the GPCR target GPR55, built on its 2025 cryo-EM structure: I screened a 10,940-compound library across three binding sites with AutoDock Vina, filtered the hits by ADMET and drug-likeness, then ran 100 ns of molecular dynamics on 12 complexes (about 1.2 µs in total) in an explicit POPC membrane with GROMACS. I used MM-PBSA binding free energy to re-rank the hits, which exposed top-scoring docking poses that fell apart under dynamics and surfaced a novel compound that outperformed the reference antagonist at its site, and I characterised the leads electronically with DFT. For your project I can dock your compounds against a target (receptor preparation, grid setup, pose ranking and interaction maps), screen compound libraries such as natural-product sets, ChEMBL or PubChem with ADMET and drug-likeness filtering, run molecular dynamics on the top hits with full stability and interaction analysis, calculate MM-PBSA or MM-GBSA binding free energies to re-rank and confirm leads, and deliver DFT electronic-structure analysis together with publication-quality PyMOL figures and a clear written report. I am especially strong with membrane proteins and GPCRs, including membrane-embedded receptor–ligand MD (CHARMM-GUI and OPM bilayer setup), which is the step most people get wrong. I design and direct the work, interpret the results, and hand you findings you can act on. Send me your target and compound set and I will tell you what is feasible, the approach, and a realistic timeline before we start.

Subject Matter Expertise

• ★ Molecular Docking
• ☆ Molecular Modeling
• ☆ Chemoinformatics
• ☆ Computational Chemistry
• ☆ Data Analysis
• ☆ Computer Simulation/Computational Modeling
• ☆ Drug Discovery
• ☆ Hit-to-Lead & Lead Optimization
• ☆ Drug Design

Services

• Research
• Consulting
• Data & AI

Research Feasibility Study, Scientific and Technical Research

Consulting Scientific and Technical Consulting

Data & AI Data Visualization

Work Experience

Student Researcher (Final-Year Project)

Amity University, Chhattisgarh

September 2025 - May 2026

Research Intern

Maulana Azad National Institute of Technology (MANIT), Bhopal

July 2025 - August 2025

Research trainee

Rapture Biotech

June 2024 - July 2024

Education

Bachelor of Technology (B.Tech), Biotechnology

Amity University, Chhattisgarh

September 2022 - June 2026

Certifications

• Certification details not provided.

Publications

JOURNAL ARTICLE

Ayush Kumar Dewangan, Usha Chouhan, Deedhiti Mistry (2026). Targeting a key virulence factor in Listeria monocytogenes: An in silico discovery and pharmacokinetic profiling of novel internalin H inhibitors . In Silico Research in Biomedicine.